Crystallography Open Database

Information card for entry 7120833

7120832 << 7120833 >> 7120834

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Structure parameters

Formula	C21 H19 Cl2 F N4 O
Calculated formula	C21 H19 Cl2 F N4 O
Title of publication	cis-Specific cyanofluorination of vinyl azides enabled by electron-donor-acceptor complexes: synthesis of α-azido-β-fluoronitriles
Authors of publication	Wu, Shu-Wei; Liu, Jia-Li; Liu, Feng
Journal of publication	Chem. Commun.
Year of publication	2017
a	9.168 ± 0.005 Å
b	26.759 ± 0.009 Å
c	9.365 ± 0.003 Å
α	90°
β	108.96 ± 0.05°
γ	90°
Cell volume	2172.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.229
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.28
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120833.cif
202386	2017-10-28	cif/ Adding structures of 7120832, 7120833 via cif-deposit CGI script.	7120833.cif